THE ELECTRON DENSITY DISTRIBUTIONS IN HYDRIDE MOLECULES: III. HYDROGEN FLUORIDE

Publisher Website
Google Scholar
Abstract
An electron density distribution is determined for the hydrogen fluoride molecule in its equilibrium configuration by requiring the distribution to predict the correct dipole moment and to exert forces on the nuclei equal and opposite to the nuclear forces of repulsion. The ability of the density function to give good estimates of the expectation values of other one-electron operators is found to be satisfactory. It is shown that an electron population analysis of the orbital densities, when interpreted in terms of the electronic forces which these densities exert on the nuclei, is of value in the understanding of chemical binding.